2-[(4,5-dimethylfuran-2-yl)methylamino]-6-ethoxycarbonylbenzoic acid

C17H19NO5 — CID 67387787

IUPAC2-[(4,5-dimethylfuran-2-yl)methylamino]-6-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cccc(NCc2cc(C)c(C)o2)c1C(=O)O
InChIInChI=1S/C17H19NO5/c1-4-22-17(21)13-6-5-7-14(15(13)16(19)20)18-9-12-8-10(2)11(3)23-12/h5-8,18H,4,9H2,1-3H3,(H,19,20)
InChIKeySLCSKWGYTSFRKE-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.38
Rot. Bonds6

About 2-[(4,5-dimethylfuran-2-yl)methylamino]-6-ethoxycarbonylbenzoic acid

2-[(4,5-dimethylfuran-2-yl)methylamino]-6-ethoxycarbonylbenzoic acid (PubChem CID 67387787) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[(4,5-dimethylfuran-2-yl)methylamino]-6-ethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethylfuran-2-yl)methylamino]-6-ethoxycarbonylbenzoic acid
PubChem CID67387787
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name2-[(4,5-dimethylfuran-2-yl)methylamino]-6-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cccc(NCc2cc(C)c(C)o2)c1C(=O)O
InChIInChI=1S/C17H19NO5/c1-4-22-17(21)13-6-5-7-14(15(13)16(19)20)18-9-12-8-10(2)11(3)23-12/h5-8,18H,4,9H2,1-3H3,(H,19,20)
InChIKeySLCSKWGYTSFRKE-UHFFFAOYSA-N
XLogP3.38
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-5-[(2-methylanilino)methyl]furan-3-carboxylate
CID 43222319
ethyl 3-(benzylamino)-2-methylbenzoate
CID 5127212
methyl 5-[(2-ethoxyanilino)methyl]-2-methylfuran-3-carboxylate
CID 43222413
ethyl 2-[(2-methylphenyl)methylamino]benzoate
CID 43217386
3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid
CID 64578617
3-methyl-5-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid
CID 103231536
ethyl 2-[(2,6-difluorophenyl)methylamino]benzoate
CID 43322204
5-[(4-carbamoyl-3-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 81261708
ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate
CID 115546280
3-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]methylamino]-2-hydroxy-N,N-dimethylbenzamide;propane
CID 142883643
3-amino-2-ethoxycarbonylbenzoic acid
CID 91873809
5-[(2-cyano-3-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 79513730

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethylfuran-2-yl)methylamino]-6-ethoxycarbonylbenzoic acid?
The IUPAC name of 2-[(4,5-dimethylfuran-2-yl)methylamino]-6-ethoxycarbonylbenzoic acid (CID 67387787) is 2-[(4,5-dimethylfuran-2-yl)methylamino]-6-ethoxycarbonylbenzoic acid.
What is the SMILES notation for 2-[(4,5-dimethylfuran-2-yl)methylamino]-6-ethoxycarbonylbenzoic acid?
The canonical SMILES for 2-[(4,5-dimethylfuran-2-yl)methylamino]-6-ethoxycarbonylbenzoic acid is CCOC(=O)c1cccc(NCc2cc(C)c(C)o2)c1C(=O)O.
What is the InChIKey of 2-[(4,5-dimethylfuran-2-yl)methylamino]-6-ethoxycarbonylbenzoic acid?
The InChIKey is SLCSKWGYTSFRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-4-22-17(21)13-6-5-7-14(15(13)16(19)20)18-9-12-8-10(2)11(3)23-12/h5-8,18H,4,9H2,1-3H3,(H,19,20).
What are the key properties of 2-[(4,5-dimethylfuran-2-yl)methylamino]-6-ethoxycarbonylbenzoic acid?
2-[(4,5-dimethylfuran-2-yl)methylamino]-6-ethoxycarbonylbenzoic acid has a molecular weight of 317.34 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethylfuran-2-yl)methylamino]-6-ethoxycarbonylbenzoic acid is sourced from PubChem (CID 67387787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).